Abstract
DFT calculations at B3LYP/6-31 g(d,p) with the D3 version of Grimme's dispersion are performed to investigate the application of TM-encapsulated Mg12O12 nano-cages (TM = Mn, Fe, and Co) as a hydrogen storage material. The molecular dynamic (MD) calculations are utilized to examine the stability of the considered structures. TD-DFT method reveals that the TM-encapsulation converts the Mg12O12 from an ultraviolet into a visible optical active material. The adsorption energy values indicate that the Mn and Fe atoms encapsulation enhances the adsorption of H-2 molecules on the Mg12O12 nano-cage. The pristine Mg12O12 and CoMg12O12 do not meet the requirements for hydrogen storage materials, while, the MnMg12O12 and FeMg12O12 obey the requirements. MnMg12O12 and FeMg12O12 can carry up to twelve and nine H-2 molecules, respectively. The hydrogen adsorption causes a redshift for the lambda(max) value of the UV-Vis. spectra of the MnMg12O12 and FeMg12O12 nano-cages. The thermodynamic calculations show that the hydrogen storage reaction for MnMg12O12 nano-cage is a spontaneous reaction while for FeMg12O12 nano-cage is not spontaneous. The results suggested that the MnMg12O12 nano cage may be a promising material for hydrogen storage applications.